Information card for entry 7222970

Structure parameters

• Formula: C17 H15 N3 O5
• Calculated formula: C17 H15 N3 O5
• SMILES: O1C2N(C(=O)N(C(=O)C=2[C@@](C(=O)OC)(C#N)[C@H]1c1ccccc1)C)C.O1C2N(C(=O)N(C(=O)C=2[C@](C(=O)OC)(C#N)[C@@H]1c1ccccc1)C)C
• Title of publication: Stereoselective synthesis of medicinally relevant furo[2,3-d]pyrimidine framework by thermal rearrangement of spirocyclic barbiturates
• Authors of publication: Vereshchagin, Anatoly N.; Elinson, Michail N.; Dorofeeva, Evgeniya O.; Sokolova, Olga O.; Bushmarinov, Ivan S.; Egorov, Michail N.
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 26.589 ± 0.004 Å
• b: 32.239 ± 0.005 Å
• c: 7.3315 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6284.6 ± 1.7 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.1161
• Residual factor for significantly intense reflections: 0.0725
• Weighted residual factors for significantly intense reflections: 0.1516
• Weighted residual factors for all reflections included in the refinement: 0.1737
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No